ACCESSION: MSBNK-Eawag-EQ327802
RECORD_TITLE: Mianserin-N-Oxide; LC-ESI-QFT; MS2; CE: 30; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3278

CH$NAME: Mianserin-N-Oxide
CH$NAME: 1,2,3,4,10,14b-Hexahydro-2-methyldibenzo(c,f)pyrazino(1,2-a)azepine 2-oxide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₈H₂₀N₂O
CH$EXACT_MASS: 280.15756
CH$SMILES: C[N+]1(CCN2c3ccccc3Cc4ccccc4C2C1)[O-]
CH$IUPAC: InChI=1S/C18H20N2O/c1-20(21)11-10-19-17-9-5-3-7-15(17)12-14-6-2-4-8-16(14)18(19)13-20/h2-9,18H,10-13H2,1H3
CH$LINK: CAS 62510-46-7
CH$LINK: PUBCHEM CID:3085244
CH$LINK: INCHIKEY VVDXWJOYXVNLLQ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 2342189
CH$LINK: COMPTOX DTXSID70891482

AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 7.0 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 281.1644
MS$FOCUSED_ION: PRECURSOR_M/Z 281.1648
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6

PK$SPLASH: splash10-03di-1090000000-c30e502cfaab01299ee5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0573 C3H7N+ 1 57.0573 -0.89
  58.0525 C2H6N2+ 1 58.0525 -0.68
  58.065 C3H8N+ 1 58.0651 -1.3
  69.0572 C4H7N+ 1 69.0573 -0.88
  70.0651 C4H8N+ 1 70.0651 -0.79
  71.0603 C3H7N2+ 1 71.0604 -0.91
  71.0728 C4H9N+ 1 71.073 -1.7
  72.0807 C4H10N+ 1 72.0808 -1.19
  73.076 C3H9N2+ 1 73.076 -0.89
  74.06 C3H8NO+ 1 74.06 -1.22
  85.076 C4H9N2+ 1 85.076 -0.53
  86.0838 C4H10N2+ 1 86.0838 -0.93
  88.0757 C4H10NO+ 1 88.0757 0
  144.0808 C10H10N+ 1 144.0808 -0.11
  158.0964 C11H12N+ 1 158.0964 -0.23
  160.1121 C11H14N+ 1 160.1121 0.28
  172.1121 C12H14N+ 1 172.1121 0.08
  178.0771 C14H10+ 1 178.0777 -3.66
  179.0854 C14H11+ 1 179.0855 -0.54
  191.0854 C15H11+ 1 191.0855 -0.61
  192.0809 C14H10N+ 1 192.0808 0.65
  192.0929 C15H12+ 1 192.0934 -2.46
  193.0883 C14H11N+ 1 193.0886 -1.45
  194.0967 C14H12N+ 1 194.0964 1.21
  195.0807 C14H11O+ 1 195.0804 1.27
  206.0964 C15H12N+ 1 206.0964 -0.17
  207.1043 C15H13N+ 1 207.1043 0.43
  208.112 C15H14N+ 1 208.1121 -0.17
  218.0967 C16H12N+ 1 218.0964 1.12
  219.1041 C16H13N+ 1 219.1043 -0.83
  220.1121 C16H14N+ 1 220.1121 -0.07
  221.1199 C16H15N+ 1 221.1199 -0.23
  224.1066 C15H14NO+ 1 224.107 -1.79
  232.1119 C17H14N+ 1 232.1121 -0.97
  234.1274 C17H16N+ 1 234.1277 -1.26
  235.1227 C16H15N2+ 1 235.123 -1.04
  236.131 C16H16N2+ 1 236.1308 1.06
  238.1227 C16H16NO+ 1 238.1226 0.29
  248.1306 C17H16N2+ 1 248.1308 -0.81
  249.1386 C17H17N2+ 1 249.1386 -0.3
  263.1542 C18H19N2+ 1 263.1543 -0.44
  264.1619 C18H20N2+ 1 264.1621 -0.61
  266.1415 C17H18N2O+ 1 266.1414 0.51
  281.1647 C18H21N2O+ 1 281.1648 -0.43
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  57.0573 1014614 2
  58.0525 704013.7 1
  58.065 3828067.2 7
  69.0572 782996.9 1
  70.0651 79998560 161
  71.0603 7037815 14
  71.0728 8755849 17
  72.0807 59472152 119
  73.076 6197929 12
  74.06 3685450.5 7
  85.076 7576139.5 15
  86.0838 13851661 27
  88.0757 1699232.1 3
  144.0808 1284904.9 2
  158.0964 9879949 19
  160.1121 1196144.5 2
  172.1121 723409.6 1
  178.0771 3089107.8 6
  179.0854 4527427.5 9
  191.0854 67865944 136
  192.0809 1714780.5 3
  192.0929 1716544.5 3
  193.0883 13167299 26
  194.0967 1913287.1 3
  195.0807 1307290.1 2
  206.0964 4803721.5 9
  207.1043 2197523 4
  208.112 26631644 53
  218.0967 1128346.4 2
  219.1041 3137834 6
  220.1121 110912240 223
  221.1199 45515824 91
  224.1066 2975684.8 5
  232.1119 962048.4 1
  234.1274 2800177.5 5
  235.1227 1161263.4 2
  236.131 1119285.8 2
  238.1227 1153379.5 2
  248.1306 8693614 17
  249.1386 7229559.5 14
  263.1542 496150944 999
  264.1619 436797376 879
  266.1415 1865093.4 3
  281.1647 202221056 407
//